# Ab-initio phonon calculation for CsDyS2 / P6_3/mmc (194) / materials id 984555

https://mdr.nims.go.jp/datasets/942c9543-bc2c-468c-8375-55cd97fb9185

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3f048634-77d3-4ef6-8a65-fae7d3ea0072/download) ([Detail](https://mdr.nims.go.jp/filesets/3f048634-77d3-4ef6-8a65-fae7d3ea0072.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/982a1731-3f7f-40fc-9b79-aaeb52b7c1e4/download) ([Detail](https://mdr.nims.go.jp/filesets/982a1731-3f7f-40fc-9b79-aaeb52b7c1e4.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f4961b34-d38a-494d-8fac-816deff5d73c/download) ([Detail](https://mdr.nims.go.jp/filesets/f4961b34-d38a-494d-8fac-816deff5d73c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/cbfc118a-9f6a-4322-8392-a07a1b65e84f/download) ([Detail](https://mdr.nims.go.jp/filesets/cbfc118a-9f6a-4322-8392-a07a1b65e84f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44cef535-e894-4bdb-9a02-e20c5ff2a3f5/download) ([Detail](https://mdr.nims.go.jp/filesets/44cef535-e894-4bdb-9a02-e20c5ff2a3f5.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ccb5d791-a81d-44e1-a84f-313be0599227/download) ([Detail](https://mdr.nims.go.jp/filesets/ccb5d791-a81d-44e1-a84f-313be0599227.md))

## Id

942c9543-bc2c-468c-8375-55cd97fb9185

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-984555

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:09:57.593995Z

## Updated at

2023-05-14T10:02:28.960382Z

## Published at

2023-05-14T15:02:06.630012Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for CsDyS2 / P6_3/mmc (194) / materials id 984555
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for CsDyS2 / P6_3/mmc (194)
    Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
    The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
    pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: MaDIS
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: CsDyS2
  schema: not_defined
- subject: P6_3/mmc (194)
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://www.materialsproject.org/materials/mp-984555/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- funder_name: MEXT
  description: Supported by MEXT Japan through ESISM (Elements Strategy Initiative
    for Structural Materials) of Kyoto University

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: CsDyS2
  description: CsDyS2
  identifier: mp-984555

## Chemical composition

- identifier: mp-984555
  description: CsDyS2, Z=2

## Structure for specimen

- description: CsDyS2 / P6_3/mmc (194)
  category_description: CsDyS2 / P6_3/mmc (194)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: 3f048634-77d3-4ef6-8a65-fae7d3ea0072
  filename: band_structure.png
  content_type: image/png
  size: 62223
  md5: df9b603d1d1c3c1cb8d893f42b3a724a
- id: 982a1731-3f7f-40fc-9b79-aaeb52b7c1e4
  filename: projected_dos.png
  content_type: image/png
  size: 37452
  md5: a5925f0064a4752481d63ac513fcb721
- id: f4961b34-d38a-494d-8fac-816deff5d73c
  filename: thermal_properties.png
  content_type: image/png
  size: 25138
  md5: 96711ac4fed462f5e6ae2ae0554e9288
- id: cbfc118a-9f6a-4322-8392-a07a1b65e84f
  filename: total_dos.png
  content_type: image/png
  size: 23441
  md5: a49e30c2cd20c4da0f0caf23d0202deb
- id: 44cef535-e894-4bdb-9a02-e20c5ff2a3f5
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7212
  md5: d7ef2b5f1401609c9cd161cc457a67c0
- id: ccb5d791-a81d-44e1-a84f-313be0599227
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 788
  md5: 14061c26e66d788687dd454972918356

## Thumbnail

fileset_id: 3f048634-77d3-4ef6-8a65-fae7d3ea0072
filename: band_structure.png